Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules. - Maja Gruden; Ljubica Andjeklovic; Akkarapattiakal Kuriappan Jissy; Stepan Stepanovic; Matija Zlatar; Qiang Cui 003; Marcus Elstner (J. Comput. Chem., 2017)

Exploring the applicability of density functional tight binding to transition metal ions. Parameterization for nickel with the spin-polarized DFTB3 model. - Milena Vujovic; Mioy Huynh; Sebastian Steiner; Pablo García-Fernández; Marcus Elstner; Qiang Cui 003; Maja Gruden (J. Comput. Chem., 2019)

Conformations and binding pockets of HRas and its guanine nucleotide exchange factors complexes in the guanosine triphosphate exchange process. - Yuqing Xiong; Juan Zeng; Fei Xia; Qiang Cui 003; Xianming Deng; Xin Xu 004 (J. Comput. Chem., 2022)

Dynamic Electronic Structure Fluctuations in the De Novo Peptide ACC-Dimer Revealed by First-Principles Theory and Machine Learning. - Peter Mastracco; Luke Nambi Mohanam; Giacomo Nagaro; Sangram Prusty; Younghoon Oh; Ruqian Wu; Qiang Cui 003; Allon I. Hochbaum; Stacy M. Copp; Sahar Sharifzadeh (J. Chem. Inf. Model., 2025)

Comparative Analysis of Polarizable and Nonpolarizable CHARMM Family Force Fields for Proteins with Flexible Loops and High Charge Density. - Sangram Prusty; Rafael Brüschweiler; Qiang Cui 003 (J. Chem. Inf. Model., 2025)